3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.6008 0.9261 0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2234 -3.1784 -1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 2.8308 1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 1.7436 -1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 0.6496 -0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 -3.1633 -2.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 -1.0596 -2.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0727 1.1092 -2.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -0.5086 2.3024 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5124 -1.2043 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 0.7256 2.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 -0.4771 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 -0.1974 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -2.5799 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -1.0870 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -2.4624 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 1.6062 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 -3.2124 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 -0.3874 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 0.6382 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -3.4124 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 -0.7461 2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 0.9250 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 1.0524 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 -1.1016 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -0.4593 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 0.3763 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2616 -2.5509 -1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 1.9487 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7786 1.5156 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6243 3.3083 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 2.8750 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 3.7715 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1946 -0.4587 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 2.2628 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0368 -0.0179 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -1.1621 3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 1.3248 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 0.4266 3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 -4.2804 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 1.0306 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 -4.4794 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 -3.3060 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -3.1547 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -1.3954 3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 -0.6349 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1196 -0.8870 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 1.6035 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 0.8298 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 4.0063 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7641 3.2359 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 4.8301 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8543 -0.8319 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5214 -1.2513 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 2.8949 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 2.9065 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1912 1.4660 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3289 -0.7993 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 17 2 0 0 0 0
4 23 1 0 0 0 0
4 35 1 0 0 0 0
5 27 1 0 0 0 0
5 34 1 0 0 0 0
6 28 2 0 0 0 0
7 36 1 0 0 0 0
7 58 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
13 20 2 0 0 0 0
13 22 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
34 36 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-methoxy-4-(5-methyl-2,8-dioxo-10-phenyl-3,4-dihydropyrano[2,3-h]chromen-4-yl)phenoxy]acetic acid
4.2 InChl
InChI=1S/C28H22O8/c1-15-10-22-27(18(12-24(31)35-22)16-6-4-3-5-7-16)28-26(15)19(13-25(32)36-28)17-8-9-20(21(11-17)33-2)34-14-23(29)30/h3-12,19H,13-14H2,1-2H3,(H,29,30)
4.3 InChlKey
QUWHRERQWXSXLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=CC(=O)O2)C3=CC=CC=C3)C4=C1C(CC(=O)O4)C5=CC(=C(C=C5)OCC(=O)O)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
